1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione

C30H39N7O3S — CID 171548688

About 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione

1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione (PubChem CID 171548688) has the molecular formula C30H39N7O3S and a molecular weight of 577.76 g/mol. Its IUPAC name is 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
• PubChem CID: 171548688
• Molecular Formula: C30H39N7O3S
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.28
• IUPAC Name: 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
• SMILES: CCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN5C(=O)C=CC5=O)CC4)cc3OC)c12
• InChI: InChI=1S/C30H39N7O3S/c1-3-4-5-18-41-29-28-24(32-30(31)33-29)10-11-36(28)21-23-7-6-22(19-25(23)40-2)20-35-14-12-34(13-15-35)16-17-37-26(38)8-9-27(37)39/h6-11,19H,3-5,12-18,20-21H2,1-2H3,(H2,31,32,33)
• InChIKey: SHDMSYPVLRZFHH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione (CID 171548688) is 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione is CCCCCSc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN5C(=O)C=CC5=O)CC4)cc3OC)c12.

What is the InChIKey of 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?

The InChIKey is SHDMSYPVLRZFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S/c1-3-4-5-18-41-29-28-24(32-30(31)33-29)10-11-36(28)21-23-7-6-22(19-25(23)40-2)20-35-14-12-34(13-15-35)16-17-37-26(38)8-9-27(37)39/h6-11,19H,3-5,12-18,20-21H2,1-2H3,(H2,31,32,33).

What are the key properties of 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?

1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione has a molecular weight of 577.76 g/mol, XLogP of 3.40, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[4-[(2-amino-4-pentylsulfanylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 171548688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).